4,6-dimethyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 339639
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(=O)n(c(cc(n1)C)C)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H14N6O2/c1-8-4-5-11(18-17-8)13-16-12(22-19-13)7-20-10(3)6-9(2)15-14(20)21/h4-6H,7H2,1-3H3
• InChIKey: UYUJAWJQVUIMRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6446639
• LogD (pH = 7.4): 0.64468104
• Log P: 0.6446812
• 摩尔折射率: 92.1638 cm^3
• 极化性: 29.623222 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.69
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 3